From owner-chemistry # - at - # ccl.net Mon Oct 17 15:55:00 2016 From: "Susi Lehtola susi.lehtola ~ alumni.helsinki.fi" To: CCL Subject: CCL: CCL #DFT16poll results are out Message-Id: <-52400-161017142838-9330-ukTunfjnm+qrDsvLwUZNXA:server.ccl.net> X-Original-From: Susi Lehtola Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=windows-1252; format=flowed Date: Mon, 17 Oct 2016 11:28:14 -0700 MIME-Version: 1.0 Sent to CCL by: Susi Lehtola [susi.lehtola~!~alumni.helsinki.fi] On 10/17/2016 07:34 AM, Jim Kress jimkress35+/-gmail.com wrote: > > Sent to CCL by: "Jim Kress" [jimkress35%x%gmail.com] > Marcel, Matthias, and Miquel; > > Great work as usual. Thanks for doing this. It is immensely helpful. I would tend to disagree. What the poll tells you is a very limited picture. Democracy has no say on what is the truth... Especially when you can't vote for what you'd like to, but are presented with a choice between what are essentially bad and worse functionals. The poll is on the popularity - *not* the accuracy - of OLD functionals, which is furthermore limited in its participants. For instance, the first division participants were LDA 1965 BP86 1988 PW91 1991 B3PW91 1993 B3LYP 1994 PBE 1996 (PBE0 1999) B97-D 1997 revPBE 1999 RPBE 1999 HSE 2003 CAM-B3LYP 2004 B2PLYP 2006 LC-wPBE 2006 B3LYP-D 2007? optB88-vdW 2007 wB97X-D 2008 M06-2X 2008 M06 2008 PWPB95-D3 2010 which I would say is really old. 13 out of 19 functionals are over 10 years old. What represents the state of the art, for instance, the wB97X-V, B97M-V and wB97M-V functionals, have not been included in the poll, even though they beat the crap out of basically anything on the list. The poll seems to be centered on getting a picture of the functionals that people use. You could get a much better picture just by tabulating the number of citations to the articles describing these functionals. -- ----------------------------------------------------------------------- Mr. Susi Lehtola, PhD Chemist Postdoctoral Fellow susi.lehtola.:.alumni.helsinki.fi Lawrence Berkeley National Laboratory http://www.helsinki.fi/~jzlehtol USA -----------------------------------------------------------------------